MMsINC Database Search


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MMsINC code: MMs02033188

Type: Neutral
Formula: C₂₂H₂₄N₆

SMILES:

n1c(Nc2ccc(cc2C)C)c2c(nc1Nc1cc(C)c(cc1)C)n(nc2)C

InChI:

InChI=1/C22H24N6/c1-13-6-9-19(16(4)10-13)25-20-18-12-23-28(5)21(18)27-22(26-20)24-17-8-7-14(2)15(3)11-17/h6-12H,1-5H3,(H2,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0411 kcal/mol

Physical Properties
Molecular Weight: 372.476 g/mol	logS: -6.96484	SlogP: 5.44338	Reactive groups: 0

Topological Properties
Globularity: 0.0437099	Sterimol/B1: 2.15894	Sterimol/B2: 2.97018	Sterimol/B3: 4.15914
Sterimol/B4: 10.3339	Sterimol/L: 16.9907

Surface and Volume Properties
Accessible surface: 667.825	Positive charged surface: 451.402	Negative charged surface: 210.719	Volume: 374.25
Hydrophobic surface: 600.041	Hydrophilic surface: 67.784

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.